[(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate

C27H32O7 — CID 132541427

IUPAC[(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
SMILESC[C@@H]1C2=CC(=O)O[C@@]2(O)C[C@H]2[C@@H]1C(=O)[C@@H](OC(=O)c1ccccc1)[C@]1(O)C(C)(C)CCC[C@@]21C
InChIInChI=1S/C27H32O7/c1-15-17-13-19(28)34-26(17,31)14-18-20(15)21(29)22(33-23(30)16-9-6-5-7-10-16)27(32)24(2,3)11-8-12-25(18,27)4/h5-7,9-10,13,15,18,20,22,31-32H,8,11-12,14H2,1-4H3/t15-,18+,20-,22-,25+,26+,27+/m1/s1
InChIKeyVBYIVCDJVGVKGF-BKEQTBOFSA-N
MW468.55 g/mol
LogP3.19
Rot. Bonds2

About [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate

[(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate (PubChem CID 132541427) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate.

Molecular Properties

Compound Name[(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
PubChem CID132541427
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name[(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
SMILESC[C@@H]1C2=CC(=O)O[C@@]2(O)C[C@H]2[C@@H]1C(=O)[C@@H](OC(=O)c1ccccc1)[C@]1(O)C(C)(C)CCC[C@@]21C
InChIInChI=1S/C27H32O7/c1-15-17-13-19(28)34-26(17,31)14-18-20(15)21(29)22(33-23(30)16-9-6-5-7-10-16)27(32)24(2,3)11-8-12-25(18,27)4/h5-7,9-10,13,15,18,20,22,31-32H,8,11-12,14H2,1-4H3/t15-,18+,20-,22-,25+,26+,27+/m1/s1
InChIKeyVBYIVCDJVGVKGF-BKEQTBOFSA-N
XLogP3.19
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
The IUPAC name of [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate (CID 132541427) is [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate.
What is the SMILES notation for [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
The canonical SMILES for [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate is C[C@@H]1C2=CC(=O)O[C@@]2(O)C[C@H]2[C@@H]1C(=O)[C@@H](OC(=O)c1ccccc1)[C@]1(O)C(C)(C)CCC[C@@]21C.
What is the InChIKey of [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
The InChIKey is VBYIVCDJVGVKGF-BKEQTBOFSA-N. The full InChI is InChI=1S/C27H32O7/c1-15-17-13-19(28)34-26(17,31)14-18-20(15)21(29)22(33-23(30)16-9-6-5-7-10-16)27(32)24(2,3)11-8-12-25(18,27)4/h5-7,9-10,13,15,18,20,22,31-32H,8,11-12,14H2,1-4H3/t15-,18+,20-,22-,25+,26+,27+/m1/s1.
What are the key properties of [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate?
[(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate has a molecular weight of 468.55 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,6aR,7S,10aS,11aS,11bS)-4a,10a-dihydroxy-4,4,7,11b-tetramethyl-6,9-dioxo-1,2,3,5,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate is sourced from PubChem (CID 132541427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).